tamm@CCI

Research
Full list of publications available here.
Jump to: - Heterogeneous catalysts/catalysis - Crystalline materials - Precious-metal nanoparticles - Method development
Heterogeneous Catalysts/Catalysis: Tailoring materials to accelerate chemical reactions via catalysis is crucial for efficiently synthesising many important chemicals, and for delivering the energy revolution that will transfer society from fossil fuel to renewable resources. We have expertise in investigating how catalyst structure and composition affects catalysis, and how reaction profiles vary depending on reaction environments. Select publications ▾ "The critical role of βPdZn alloy in Pd/ZnO catalysts for the hydrogenation of carbon dioxide to methanol", ACS Catal. (2022), 12 (9), 5371. "Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study", Catal. Sci. Technol. (2022), 12, 843. "Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations", ACS Catal. (2020), 10 (15), 8904. "Designer Titania-Supported AuPd Nanoparticles for Efficient Photocatalytic Hydrogen Production", ACS Nano (2014), 8 (4), 3490. Crystalline materials Understanding the structural, energetic and electronic properties of materials is crucial to harness them for technological applications. We have expertise in elucidating how structure affects the energetic stability and electronic properties of crystalline polymorphs, how intrinsic and extrinsic defects alter the electronic and energetic properties of materials, and how surfaces further change chemical and physical properties. Select publications ▾ "A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of L-tyrosine", Chem. Sci. (2022), 13, 5277. "Polymorphism of L-Tryptophan", Angew. Chem. Int. Ed. (2019), 58 (52), 18788. "Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO", J. Phys. Chem. C (2018), 123 (13), 8133. "Band alignment of rutile and anatase TiO₂", Nature Mater. (2013), 12, 798. Precious-metal nanoparticles: Discretised systems, such as nanoparticles, offer novel chemical and physical properties that are strongly dependent on the composition and size of the system. We have expertise in understanding how the structure of metallic nanoparticles, and their composition when doped with secondary elements, can change the chemical activity in catalysed reactions or in optical applications. Select publications ▾ "DFT-computed trends in the properties of bimetallic precious metal nanoparticles with core@ shell segregation", J. Phys. Chem. C (2018), 122 (10), 5721. "Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design", J. Phys. Chem. Lett. (2016), 7 (21), 4414. "A Selective Blocking Method To Control the Overgrowth of Pt on Au Nanorods", J. Am. Chem. Soc. (2013), 135 (17), 6554. Method development: Understanding of chemical properties is increasingly dependent on accurate physical models, whereby the behaviour and properties of a system can be tested. Implementation of these models in highly-parallelised software allows the investigation of complex systems, and for predictions to be made so that we can accelerate chemical discovery. We have expertise in the development of modern, parallelised computational software for simulations ranging through quantum mechanics, molecular mechanics and continuum modelling. Select publications ▾ "Atomic Simulation Interface (ASI): application programming interface for electronic structure codes", J. Open Source Softw. (2023), 8(85), 5186. "Open-source, python-based redevelopment of the chemshell multiscale QM/MM environment", J. Chem. Theo. Comp. (2018), 15 (2), 1317. "Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework", J. Chem. Phys. (2014), 141, 024105. "Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys", Nanoscale (2012), 4 (4), 1109.

Current Members

Group Leader: Dr Andrew Logsdail UKRI Future Leaders Fellow (MR/T018372/1), and Reader in Catalytic & Computational Chemistry Press: "Next Generation Research" Podcast
email:	LogsdailA [at] cardiff.ac.uk
telephone:	+44 2922 510 162
profiles:

Postdoctoral Researchers: Dr Pavel Stishenko (MR/T018372/1) "Embedded Cluster Modelling for Realistic Solid-State Systems" Publications: #1 #2 #3 #4
email:	StishenkoP [at] cardiff.ac.uk
profiles:
Dr Gabriel Bramley (MR/T018372/1) "Embedded Cluster Modelling for Realistic Solid-State Systems" Publications: #1 #2
email:	BramleyG [at] cardiff.ac.uk
profiles:
Dr Kushagra Agrawal (EP/V056565/1) "Sustainable Catalysis for Clean Growth"
email:	AgrawalK2 [at] cardiff.ac.uk
profiles:

PhD students: Harry Thomas (Sponsor: Koch Technology Solutions) "Modelling Approaches to p-Xylene Oxidation Catalysis" Publications: #1 #2
email:	ThomasHN2 [at] cardiff.ac.uk
profiles:
Amit Chaudhari (EP/V056565/1) "Sustainable Catalysis For Clean Growth: Towards Whole System Modelling And Simulation"
email:	ChaudhariA [at] cardiff.ac.uk
profiles:
Matt Robinson (Sponsor: BP) "Tuning Zeolite Catalysts using Organic Additives"
email:	RobinsonMT1 [at] cardiff.ac.uk
Zhongwei Lu (CSC Scholarship) "Cu-based catalysts for the reduction of CO₂ to ethanol" Publications: #1
email:	LuZ30 [at] cardiff.ac.uk
Oscar Van Vuren (MR/T018372/1) "Multiscale atomistic simulations of materials for photocatalytic hydrogen generation"
email:	VanVurenO [at] cardiff.ac.uk
Akash Hiregange (Sponsor: BP) "Controlling selectivity of catalysts through the interaction of cobalt with promoters: Using computational modelling"
email:	HiregangeA [at] cardiff.ac.uk
profiles:

Past Members (Gone but not forgotten!)

Postdoctoral Researchers:

Dr Igor Kowalec (EP/S030468/1, 2023/24)

"New trimetallic nanoparticles as catalysts for the conversion of carbon dioxide to renewable fuels"

Dr Lara Kabalan (EP/S030468/1, 2019/23)

"New trimetallic nanoparticles as catalysts for the conversion of carbon dioxide to renewable fuels"

Publications: #1 #2 #3 #4 #5 #6 #7

PhD Students:

Dr Jack Warren (2019/24)

"Boron-nitride doped polycyclic aromatic hydrocarbon co-crystals for 2-D molecular recognition"

Dr Andres Richards (2018/24)

"Ethanol upgrading catalysis for advanced biofuels"

Dr Igor Kowalec (2019/23)

"Surfaces of Pd-based alloys as catalysts for CO₂ activation and hydrogenation to methanol"

Publications: #1 #2 #3 #4 #5

Dr Owain Beynon (2019/23)

“Astudiaeth Gyfrifiadurol O Strwythur A Sefydlogrwydd Defnyddiau Mandyllog Anorganig”

Press: BBC Wales, Chemistry World

Publications: #1 #2 #3 #4 #5

Dr Stefan Nastase (2016/20)

"Computational study on the early stages of the Methanol to Hydrocarbons process"

Publications: #1 #2 #3 #4 #5 #6

Dr Anna Gould (2013/17)

"Properties of bimetallic AuAg nanoparticles for H2 production"

Publications: #1 #2 #3 #4 #5 #6

Visitors:

Junhao Huang, Liebniz Institute for Catalysis
(UK Catalysis Hub Travel Award, 2022)

Publications: #1 #2

Kushagra Agrawal, IIT Guwahati
(Commonwealth Scholarship, 2019/20)

Publications: #1 #2

Shayantan Chaudhuri, University of Warwick (2019)

Publications: #1 #2

MSc/MSci/MChem/MPhil Students ▾

BSc Students ▾

Summer Students ▾

Welcome
Hi! You've reached the pages of tamm@CCI: Theory and Molecular Modelling at Cardiff Catalysis Institute. We are led by Dr. Andrew Logsdail, and we investigate contemporary chemical topics in catalysis (and beyond) using computation and modelling.
Here you will find information about who we are, what we do and how we do it. Please have a browse and ask questions!
News: Congratulations to Harry on his new paper accepted in Catalysis Science & Technology, entitled "First principles investigation of manganese catalyst structure and coordination in the p-xylene oxidation process". Read more here! (15/08/2024) (Follow @a_logsdail for personal updates!)